(2S)-1-benzyl-3-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-(2,4-dimethoxyphenyl)imidazolidin-4-one

C26H26ClN3O3 — CID 94846835

IUPAC(2S)-1-benzyl-3-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-(2,4-dimethoxyphenyl)imidazolidin-4-one
SMILESCOc1ccc([C@H]2N(Cc3ccccc3)CC(=O)N2/N=C(/C)c2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C26H26ClN3O3/c1-18(20-9-11-21(27)12-10-20)28-30-25(31)17-29(16-19-7-5-4-6-8-19)26(30)23-14-13-22(32-2)15-24(23)33-3/h4-15,26H,16-17H2,1-3H3/b28-18-/t26-/m0/s1
InChIKeyVGXASTPWJQCIQI-ZABXAGCJSA-N
MW463.97 g/mol
LogP5.12
Rot. Bonds7

About (2S)-1-benzyl-3-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-(2,4-dimethoxyphenyl)imidazolidin-4-one

(2S)-1-benzyl-3-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-(2,4-dimethoxyphenyl)imidazolidin-4-one (PubChem CID 94846835) has the molecular formula C26H26ClN3O3 and a molecular weight of 463.97 g/mol. Its IUPAC name is (2S)-1-benzyl-3-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-(2,4-dimethoxyphenyl)imidazolidin-4-one.

Molecular Properties

Compound Name(2S)-1-benzyl-3-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-(2,4-dimethoxyphenyl)imidazolidin-4-one
PubChem CID94846835
Molecular FormulaC26H26ClN3O3
Molecular Weight463.97 g/mol
Exact Mass463.17
IUPAC Name(2S)-1-benzyl-3-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-(2,4-dimethoxyphenyl)imidazolidin-4-one
SMILESCOc1ccc([C@H]2N(Cc3ccccc3)CC(=O)N2/N=C(/C)c2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C26H26ClN3O3/c1-18(20-9-11-21(27)12-10-20)28-30-25(31)17-29(16-19-7-5-4-6-8-19)26(30)23-14-13-22(32-2)15-24(23)33-3/h4-15,26H,16-17H2,1-3H3/b28-18-/t26-/m0/s1
InChIKeyVGXASTPWJQCIQI-ZABXAGCJSA-N
XLogP5.12
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.97
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-benzyl-3-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-naphthalen-1-ylimidazolidin-4-one
CID 94846821
1-benzyl-2-(4-methoxyphenyl)-3-(1-phenylethylideneamino)imidazolidin-4-one
CID 2859837
(2R)-1-benzyl-3-[(E)-1-(4-chlorophenyl)ethylideneamino]-2-pyridin-4-ylimidazolidin-4-one
CID 5441923
(2S)-1-benzyl-2-(4-methylphenyl)-3-[(Z)-1-phenylethylideneamino]imidazolidin-4-one
CID 5456799
N-benzyl-1-(4-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42681662
(Z)-N-(4-benzylpiperazin-1-yl)-1-(4-methoxyphenyl)ethanimine
CID 5413986
2-benzyl-7-methoxy-1-methyl-1,3-dihydroisoquinolin-4-one
CID 134913566
2-(2-chlorophenyl)-1-[(4-chlorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-1,3-diazinane
CID 20857150
methyl (3R,4S)-1-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 54529313
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-methylpyrrolidine-2,3-dione
CID 5442713
(2S)-2-(2-chlorophenyl)-1-[(4-chlorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-1,3-diazinane
CID 92569496
(4Z)-1-benzyl-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5290910

Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzyl-3-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-(2,4-dimethoxyphenyl)imidazolidin-4-one?
The IUPAC name of (2S)-1-benzyl-3-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-(2,4-dimethoxyphenyl)imidazolidin-4-one (CID 94846835) is (2S)-1-benzyl-3-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-(2,4-dimethoxyphenyl)imidazolidin-4-one.
What is the SMILES notation for (2S)-1-benzyl-3-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-(2,4-dimethoxyphenyl)imidazolidin-4-one?
The canonical SMILES for (2S)-1-benzyl-3-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-(2,4-dimethoxyphenyl)imidazolidin-4-one is COc1ccc([C@H]2N(Cc3ccccc3)CC(=O)N2/N=C(/C)c2ccc(Cl)cc2)c(OC)c1.
What is the InChIKey of (2S)-1-benzyl-3-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-(2,4-dimethoxyphenyl)imidazolidin-4-one?
The InChIKey is VGXASTPWJQCIQI-ZABXAGCJSA-N. The full InChI is InChI=1S/C26H26ClN3O3/c1-18(20-9-11-21(27)12-10-20)28-30-25(31)17-29(16-19-7-5-4-6-8-19)26(30)23-14-13-22(32-2)15-24(23)33-3/h4-15,26H,16-17H2,1-3H3/b28-18-/t26-/m0/s1.
What are the key properties of (2S)-1-benzyl-3-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-(2,4-dimethoxyphenyl)imidazolidin-4-one?
(2S)-1-benzyl-3-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-(2,4-dimethoxyphenyl)imidazolidin-4-one has a molecular weight of 463.97 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzyl-3-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-(2,4-dimethoxyphenyl)imidazolidin-4-one is sourced from PubChem (CID 94846835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).